#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:31:49 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179635 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/99/4509985.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4509985
loop_
_publ_author_name
'Wang, Hao'
'Yi, Fei-Yan'
'Dang, Song'
'Tian, Wan-Guo'
'Sun, Zhong-Ming'
_publ_section_title
;
 Rational Assembly of Co/Cd-MOFs Featuring Topological Variation
;
_journal_issue                   1
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              147
_journal_paper_doi               10.1021/cg4013334
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C62 H44 Co2 N12 O20'
_chemical_formula_weight         1394.95
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.0760(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.8744(12)
_cell_length_b                   12.6089(9)
_cell_length_c                   27.9469(19)
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.07
_cell_measurement_theta_min      1.46
_cell_volume                     5579.7(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0647
_diffrn_reflns_av_sigmaI/netI    0.0801
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            30279
_diffrn_reflns_theta_full        26.07
_diffrn_reflns_theta_max         26.07
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    0.691
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6529
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sheldrick, G. M. (2008). SADABS'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       brick
_exptl_crystal_F_000             2856
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.545
_refine_diff_density_min         -0.549
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     865
_refine_ls_number_reflns         11015
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0914
_refine_ls_R_factor_gt           0.0516
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0548P)²+0.0757P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1120
_refine_ls_wR_factor_ref         0.1302
_reflns_number_gt                7208
_reflns_number_total             11015
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg4013334_si_002.cif
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4509985
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Co1 Co 1.12805(3) -0.13125(3) 0.903785(16) 0.01777(13) Uani 1 1 d .
Co2 Co 0.86008(3) 0.16355(3) 0.592064(16) 0.01862(13) Uani 1 1 d .
N1 N 0.89624(17) 0.0270(2) 0.88248(10) 0.0204(7) Uani 1 1 d .
N2 N 1.00354(17) -0.0799(2) 0.90146(10) 0.0208(7) Uani 1 1 d .
N3 N 0.73228(17) 0.3513(2) 0.89066(10) 0.0191(6) Uani 1 1 d .
N4 N 0.67974(18) 0.5056(2) 0.90972(10) 0.0230(7) Uani 1 1 d .
N5 N 0.83784(18) 0.2411(2) 0.74031(10) 0.0220(7) Uani 1 1 d .
N6 N 0.85428(18) 0.2168(2) 0.66314(10) 0.0244(7) Uani 1 1 d .
N7 N 1.14869(18) -0.2090(2) 0.75475(10) 0.0213(7) Uani 1 1 d .
N8 N 1.13112(18) -0.1798(2) 0.83133(10) 0.0231(7) Uani 1 1 d .
N9 N 1.26165(17) -0.3236(2) 0.60666(10) 0.0183(6) Uani 1 1 d .
N10 N 1.32461(17) -0.4753(2) 0.59148(10) 0.0216(7) Uani 1 1 d .
N11 N 1.08977(18) -0.0027(2) 0.61055(10) 0.0199(6) Uani 1 1 d .
N12 N 0.98599(17) 0.1095(2) 0.59279(10) 0.0213(7) Uani 1 1 d .
C1 C 0.8517(2) 0.1132(2) 0.85900(12) 0.0189(8) Uani 1 1 d .
C2 C 0.8080(2) 0.1840(3) 0.88649(12) 0.0211(8) Uani 1 1 d .
H2B H 0.8008 0.1711 0.9187 0.025 Uiso 1 1 calc R
C3 C 0.7760(2) 0.2741(3) 0.86393(12) 0.0191(8) Uani 1 1 d .
C4 C 0.7855(2) 0.2931(3) 0.81621(12) 0.0209(8) Uani 1 1 d .
H4A H 0.7630 0.3542 0.8017 0.025 Uiso 1 1 calc R
C5 C 0.8286(2) 0.2208(3) 0.78968(12) 0.0216(8) Uani 1 1 d .
C6 C 0.8609(2) 0.1287(3) 0.81076(12) 0.0228(8) Uani 1 1 d .
H6A H 0.8881 0.0785 0.7929 0.027 Uiso 1 1 calc R
C7 C 0.9767(2) 0.0013(3) 0.87588(12) 0.0235(8) Uani 1 1 d .
H7A H 1.0099 0.0377 0.8552 0.028 Uiso 1 1 calc R
C8 C 0.9346(2) -0.1102(3) 0.92572(14) 0.0310(9) Uani 1 1 d .
H8B H 0.9337 -0.1672 0.9468 0.037 Uiso 1 1 calc R
C9 C 0.8685(2) -0.0448(3) 0.91433(13) 0.0320(9) Uani 1 1 d .
H9A H 0.8150 -0.0482 0.9259 0.038 Uiso 1 1 calc R
C10 C 0.7267(2) 0.4556(3) 0.88033(12) 0.0211(8) Uani 1 1 d .
H10A H 0.7529 0.4880 0.8554 0.025 Uiso 1 1 calc R
C11 C 0.6539(2) 0.4287(3) 0.94104(12) 0.0259(8) Uani 1 1 d .
H11B H 0.6196 0.4410 0.9661 0.031 Uiso 1 1 calc R
C12 C 0.6859(2) 0.3337(3) 0.92995(12) 0.0251(8) Uani 1 1 d .
H12A H 0.6783 0.2696 0.9455 0.030 Uiso 1 1 calc R
C13 C 0.8480(2) 0.1701(3) 0.70491(12) 0.0236(8) Uani 1 1 d .
H13A H 0.8504 0.0971 0.7095 0.028 Uiso 1 1 calc R
C14 C 0.8475(3) 0.3246(3) 0.67243(14) 0.0411(11) Uani 1 1 d .
H14A H 0.8493 0.3780 0.6496 0.049 Uiso 1 1 calc R
C15 C 0.8379(3) 0.3403(3) 0.71928(14) 0.0417(11) Uani 1 1 d .
H15A H 0.8324 0.4052 0.7346 0.050 Uiso 1 1 calc R
C16 C 1.1580(2) -0.1917(3) 0.70515(12) 0.0197(8) Uani 1 1 d .
C17 C 1.2047(2) -0.2640(3) 0.68027(12) 0.0196(8) Uani 1 1 d .
H17B H 1.2287 -0.3231 0.6958 0.024 Uiso 1 1 calc R
C18 C 1.2150(2) -0.2467(2) 0.63210(12) 0.0184(7) Uani 1 1 d .
C19 C 1.1806(2) -0.1591(3) 0.60831(12) 0.0200(8) Uani 1 1 d .
H19A H 1.1885 -0.1470 0.5761 0.024 Uiso 1 1 calc R
C20 C 1.1336(2) -0.0896(3) 0.63446(12) 0.0210(8) Uani 1 1 d .
C21 C 1.1227(2) -0.1036(3) 0.68252(12) 0.0217(8) Uani 1 1 d .
H21A H 1.0922 -0.0548 0.6993 0.026 Uiso 1 1 calc R
C22 C 1.1294(2) -0.1375(3) 0.78852(12) 0.0223(8) Uani 1 1 d .
H22A H 1.1166 -0.0668 0.7820 0.027 Uiso 1 1 calc R
C23 C 1.1520(3) -0.2851(3) 0.82459(14) 0.0402(11) Uani 1 1 d .
H23A H 1.1581 -0.3357 0.8488 0.048 Uiso 1 1 calc R
C24 C 1.1621(3) -0.3033(3) 0.77830(14) 0.0397(11) Uani 1 1 d .
H24A H 1.1758 -0.3678 0.7647 0.048 Uiso 1 1 calc R
C25 C 1.2787(2) -0.4241(3) 0.62150(12) 0.0206(8) Uani 1 1 d .
H25A H 1.2603 -0.4534 0.6495 0.025 Uiso 1 1 calc R
C26 C 1.3361(2) -0.4035(3) 0.55520(13) 0.0261(8) Uani 1 1 d .
H26A H 1.3659 -0.4176 0.5284 0.031 Uiso 1 1 calc R
C27 C 1.2987(2) -0.3109(3) 0.56374(12) 0.0239(8) Uani 1 1 d .
H27A H 1.2979 -0.2504 0.5447 0.029 Uiso 1 1 calc R
C28 C 1.0125(2) 0.0300(3) 0.62046(12) 0.0220(8) Uani 1 1 d .
H28A H 0.9814 0.0002 0.6440 0.026 Uiso 1 1 calc R
C29 C 1.0518(2) 0.1300(3) 0.56417(13) 0.0291(9) Uani 1 1 d .
H29A H 1.0520 0.1832 0.5411 0.035 Uiso 1 1 calc R
C30 C 1.1155(2) 0.0616(3) 0.57464(13) 0.0295(9) Uani 1 1 d .
H30A H 1.1666 0.0584 0.5604 0.035 Uiso 1 1 calc R
C31 C 1.0999(2) -0.4350(3) 1.01962(12) 0.0211(8) Uani 1 1 d .
C32 C 1.0795(2) -0.3270(3) 1.01343(12) 0.0193(8) Uani 1 1 d .
C33 C 1.0349(2) -0.2760(3) 1.04745(12) 0.0213(8) Uani 1 1 d .
H33A H 1.0212 -0.2047 1.0434 0.026 Uiso 1 1 calc R
C34 C 1.0104(2) -0.3297(3) 1.08746(12) 0.0236(8) Uani 1 1 d .
C35 C 1.0319(2) -0.4339(3) 1.09487(13) 0.0280(9) Uani 1 1 d .
H35A H 1.0173 -0.4695 1.1222 0.034 Uiso 1 1 calc R
C36 C 1.0759(2) -0.4847(3) 1.06054(12) 0.0251(8) Uani 1 1 d .
H36A H 1.0899 -0.5557 1.0652 0.030 Uiso 1 1 calc R
C37 C 0.8650(2) -0.3610(3) 1.24490(12) 0.0221(8) Uani 1 1 d .
C38 C 0.9100(2) -0.2650(3) 1.24142(13) 0.0241(8) Uani 1 1 d .
C39 C 0.9449(2) -0.2416(3) 1.19874(13) 0.0256(8) Uani 1 1 d .
H39A H 0.9761 -0.1795 1.1968 0.031 Uiso 1 1 calc R
C40 C 0.9356(2) -0.3055(3) 1.15939(13) 0.0251(8) Uani 1 1 d .
C41 C 0.8861(2) -0.3955(3) 1.16008(13) 0.0274(9) Uani 1 1 d .
H41A H 0.8756 -0.4370 1.1328 0.033 Uiso 1 1 calc R
C42 C 0.8528(2) -0.4216(3) 1.20297(13) 0.0268(9) Uani 1 1 d .
H42A H 0.8204 -0.4829 1.2040 0.032 Uiso 1 1 calc R
C43 C 1.1480(2) -0.5041(3) 0.98695(13) 0.0232(8) Uani 1 1 d .
C44 C 1.1014(2) -0.2559(3) 0.97290(12) 0.0212(8) Uani 1 1 d .
C45 C 0.8278(2) -0.4084(3) 1.28885(14) 0.0293(9) Uani 1 1 d .
C46 C 0.9217(2) -0.1743(3) 1.27756(14) 0.0338(10) Uani 1 1 d .
C47 C 0.8938(2) 0.4736(3) 0.48038(12) 0.0228(8) Uani 1 1 d .
C48 C 0.9079(2) 0.3632(3) 0.48302(12) 0.0211(8) Uani 1 1 d .
C49 C 0.9487(2) 0.3132(3) 0.44703(12) 0.0257(8) Uani 1 1 d .
H49A H 0.9578 0.2404 0.4487 0.031 Uiso 1 1 calc R
C50 C 0.9764(2) 0.3702(3) 0.40836(12) 0.0267(9) Uani 1 1 d .
C51 C 0.9668(2) 0.4783(3) 0.40685(13) 0.0307(9) Uani 1 1 d .
H51A H 0.9878 0.5175 0.3821 0.037 Uiso 1 1 calc R
C52 C 0.9257(2) 0.5279(3) 0.44222(13) 0.0279(9) Uani 1 1 d .
H52A H 0.9189 0.6011 0.4406 0.034 Uiso 1 1 calc R
C53 C 1.0815(2) 0.3432(3) 0.23661(13) 0.0287(9) Uani 1 1 d .
C54 C 1.0879(2) 0.2465(3) 0.26140(12) 0.0224(8) Uani 1 1 d .
C55 C 1.0647(2) 0.2433(3) 0.30793(13) 0.0258(8) Uani 1 1 d .
H55A H 1.0727 0.1805 0.3251 0.031 Uiso 1 1 calc R
C56 C 1.0307(2) 0.3274(3) 0.33001(13) 0.0282(9) Uani 1 1 d .
C57 C 1.0126(3) 0.4201(3) 0.30390(14) 0.0397(11) Uani 1 1 d .
H57A H 0.9829 0.4756 0.3167 0.048 Uiso 1 1 calc R
C58 C 1.0406(3) 0.4264(3) 0.25823(14) 0.0382(10) Uani 1 1 d .
H58A H 1.0317 0.4892 0.2411 0.046 Uiso 1 1 calc R
C59 C 0.8478(2) 0.5422(3) 0.51418(13) 0.0268(9) Uani 1 1 d .
C60 C 0.8853(2) 0.2886(3) 0.52286(12) 0.0202(8) Uani 1 1 d .
C61 C 1.1197(2) 0.3716(3) 0.19011(14) 0.0328(9) Uani 1 1 d .
C62 C 1.1159(3) 0.1403(3) 0.24230(15) 0.0323(9) Uani 1 1 d .
O1W O 1.25456(14) -0.18568(18) 0.91104(8) 0.0259(6) Uani 1 1 d .
H1WB H 1.2669 -0.2025 0.9401 0.039 Uiso 1 1 d R
H1WA H 1.2595 -0.2397 0.8933 0.039 Uiso 1 1 d R
O1 O 0.97012(17) -0.26676(19) 1.11887(9) 0.0327(7) Uani 1 1 d .
O2W O 0.73026(14) 0.20795(18) 0.57962(8) 0.0252(6) Uani 1 1 d .
H2WA H 0.7063 0.2042 0.6058 0.038 Uiso 1 1 d R
H2WB H 0.7275 0.2712 0.5691 0.038 Uiso 1 1 d R
O2 O 1.16439(16) -0.4700(2) 0.94412(9) 0.0321(6) Uani 1 1 d .
H2A H 1.1428 -0.4114 0.9394 0.048 Uiso 1 1 calc R
O3 O 1.17162(17) -0.5926(2) 0.99905(9) 0.0336(7) Uani 1 1 d .
O4 O 1.09886(15) -0.29166(18) 0.93024(8) 0.0249(6) Uani 1 1 d .
O5 O 1.11808(15) -0.16036(18) 0.98128(8) 0.0256(6) Uani 1 1 d .
O6 O 0.78863(19) -0.4919(2) 1.28347(10) 0.0422(8) Uani 1 1 d .
O7 O 0.84122(18) -0.3620(2) 1.32897(10) 0.0431(7) Uani 1 1 d .
O8 O 0.8948(2) -0.1845(3) 1.31949(10) 0.0606(10) Uani 1 1 d .
H8A H 0.8764 -0.2447 1.3226 0.091 Uiso 1 1 calc R
O9 O 0.95458(19) -0.0928(2) 1.26545(10) 0.0484(8) Uani 1 1 d .
O10 O 1.01344(18) 0.3059(2) 0.37699(9) 0.0402(7) Uani 1 1 d .
O11 O 0.83344(16) 0.5080(2) 0.55688(9) 0.0338(6) Uani 1 1 d .
H11A H 0.8512 0.4471 0.5603 0.051 Uiso 1 1 calc R
O12 O 0.82474(17) 0.6306(2) 0.50161(9) 0.0365(7) Uani 1 1 d .
O13 O 0.86939(14) 0.19416(18) 0.51382(8) 0.0247(6) Uani 1 1 d .
O14 O 0.88792(15) 0.32295(18) 0.56582(8) 0.0244(6) Uani 1 1 d .
O15 O 1.13178(18) 0.2998(2) 0.15956(9) 0.0457(8) Uani 1 1 d .
O16 O 1.1364(2) 0.4662(2) 0.18394(10) 0.0513(8) Uani 1 1 d .
O17 O 1.1250(2) 0.1296(2) 0.19739(10) 0.0523(9) Uani 1 1 d .
H17A H 1.1272 0.1883 0.1849 0.078 Uiso 1 1 calc R
O18 O 1.1274(2) 0.0664(2) 0.27055(11) 0.0497(8) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N2 Co1 N10 92.59(11) . 2_756
N2 Co1 O1W 176.23(10) . .
N10 Co1 O1W 87.99(10) 2_756 .
N2 Co1 N8 98.43(11) . .
N10 Co1 N8 107.30(11) 2_756 .
O1W Co1 N8 84.94(10) . .
N2 Co1 O5 87.03(10) . .
N10 Co1 O5 98.25(10) 2_756 .
O1W Co1 O5 89.19(9) . .
N8 Co1 O5 153.52(10) . .
N2 Co1 O4 94.25(10) . .
N10 Co1 O4 156.12(10) 2_756 .
O1W Co1 O4 83.77(9) . .
N8 Co1 O4 94.28(10) . .
O5 Co1 O4 59.37(8) . .
N4 Co2 N6 107.06(11) 2_646 .
N4 Co2 N12 88.68(11) 2_646 .
N6 Co2 N12 101.47(11) . .
N4 Co2 O2W 87.67(10) 2_646 .
N6 Co2 O2W 87.92(10) . .
N12 Co2 O2W 170.57(10) . .
N4 Co2 O14 158.86(10) 2_646 .
N6 Co2 O14 92.66(10) . .
N12 Co2 O14 94.93(10) . .
O2W Co2 O14 85.45(9) . .
N4 Co2 O13 100.50(10) 2_646 .
N6 Co2 O13 151.42(10) . .
N12 Co2 O13 86.38(10) . .
O2W Co2 O13 85.74(9) . .
O14 Co2 O13 59.09(8) . .
C7 N1 C9 106.5(3) . .
C7 N1 C1 124.3(3) . .
C9 N1 C1 129.2(3) . .
C7 N2 C8 104.3(3) . .
C7 N2 Co1 122.4(2) . .
C8 N2 Co1 133.1(2) . .
C10 N3 C12 107.2(3) . .
C10 N3 C3 125.3(3) . .
C12 N3 C3 127.5(3) . .
C10 N4 C11 105.5(3) . .
C10 N4 Co2 128.9(2) . 2_656
C11 N4 Co2 125.4(2) . 2_656
C13 N5 C15 106.5(3) . .
C13 N5 C5 128.1(3) . .
C15 N5 C5 125.4(3) . .
C13 N6 C14 105.1(3) . .
C13 N6 Co2 134.8(2) . .
C14 N6 Co2 119.9(2) . .
C22 N7 C24 106.1(3) . .
C22 N7 C16 128.5(3) . .
C24 N7 C16 125.3(3) . .
C22 N8 C23 104.8(3) . .
C22 N8 Co1 139.1(2) . .
C23 N8 Co1 115.4(2) . .
C25 N9 C27 106.6(3) . .
C25 N9 C18 125.3(3) . .
C27 N9 C18 128.1(3) . .
C25 N10 C26 104.8(3) . .
C25 N10 Co1 128.9(2) . 2_746
C26 N10 Co1 126.3(2) . 2_746
C28 N11 C30 107.0(3) . .
C28 N11 C20 123.9(3) . .
C30 N11 C20 129.0(3) . .
C28 N12 C29 105.0(3) . .
C28 N12 Co2 120.9(2) . .
C29 N12 Co2 133.4(2) . .
C6 C1 C2 122.6(3) . .
C6 C1 N1 118.2(3) . .
C2 C1 N1 118.9(3) . .
C3 C2 C1 117.2(3) . .
C3 C2 H2B 121.4 . .
C1 C2 H2B 121.4 . .
C4 C3 C2 121.6(3) . .
C4 C3 N3 118.6(3) . .
C2 C3 N3 119.8(3) . .
C3 C4 C5 119.8(3) . .
C3 C4 H4A 120.1 . .
C5 C4 H4A 120.1 . .
C6 C5 C4 120.4(3) . .
C6 C5 N5 120.3(3) . .
C4 C5 N5 119.3(3) . .
C1 C6 C5 118.2(3) . .
C1 C6 H6A 120.9 . .
C5 C6 H6A 120.9 . .
N2 C7 N1 113.0(3) . .
N2 C7 H7A 123.5 . .
N1 C7 H7A 123.5 . .
C9 C8 N2 110.1(3) . .
C9 C8 H8B 124.9 . .
N2 C8 H8B 124.9 . .
C8 C9 N1 106.0(3) . .
C8 C9 H9A 127.0 . .
N1 C9 H9A 127.0 . .
N4 C10 N3 111.5(3) . .
N4 C10 H10A 124.2 . .
N3 C10 H10A 124.2 . .
C12 C11 N4 110.1(3) . .
C12 C11 H11B 125.0 . .
N4 C11 H11B 125.0 . .
C11 C12 N3 105.7(3) . .
C11 C12 H12A 127.1 . .
N3 C12 H12A 127.1 . .
N6 C13 N5 111.9(3) . .
N6 C13 H13A 124.1 . .
N5 C13 H13A 124.1 . .
C15 C14 N6 110.0(3) . .
C15 C14 H14A 125.0 . .
N6 C14 H14A 125.0 . .
C14 C15 N5 106.6(3) . .
C14 C15 H15A 126.7 . .
N5 C15 H15A 126.7 . .
C21 C16 C17 120.8(3) . .
C21 C16 N7 120.2(3) . .
C17 C16 N7 118.9(3) . .
C18 C17 C16 119.1(3) . .
C18 C17 H17B 120.4 . .
C16 C17 H17B 120.4 . .
C19 C18 C17 121.6(3) . .
C19 C18 N9 120.1(3) . .
C17 C18 N9 118.3(3) . .
C18 C19 C20 117.3(3) . .
C18 C19 H19A 121.3 . .
C20 C19 H19A 121.3 . .
C21 C20 C19 122.7(3) . .
C21 C20 N11 117.4(3) . .
C19 C20 N11 119.7(3) . .
C20 C21 C16 118.4(3) . .
C20 C21 H21A 120.8 . .
C16 C21 H21A 120.8 . .
N8 C22 N7 112.0(3) . .
N8 C22 H22A 124.0 . .
N7 C22 H22A 124.0 . .
C24 C23 N8 110.1(3) . .
C24 C23 H23A 125.0 . .
N8 C23 H23A 125.0 . .
C23 C24 N7 106.9(3) . .
C23 C24 H24A 126.5 . .
N7 C24 H24A 126.5 . .
N10 C25 N9 111.8(3) . .
N10 C25 H25A 124.1 . .
N9 C25 H25A 124.1 . .
C27 C26 N10 110.9(3) . .
C27 C26 H26A 124.5 . .
N10 C26 H26A 124.5 . .
C26 C27 N9 106.0(3) . .
C26 C27 H27A 127.0 . .
N9 C27 H27A 127.0 . .
N12 C28 N11 111.8(3) . .
N12 C28 H28A 124.1 . .
N11 C28 H28A 124.1 . .
C30 C29 N12 109.9(3) . .
C30 C29 H29A 125.0 . .
N12 C29 H29A 125.0 . .
C29 C30 N11 106.2(3) . .
C29 C30 H30A 126.9 . .
N11 C30 H30A 126.9 . .
C36 C31 C32 117.8(3) . .
C36 C31 C43 114.9(3) . .
C32 C31 C43 127.3(3) . .
C33 C32 C31 119.3(3) . .
C33 C32 C44 113.4(3) . .
C31 C32 C44 127.3(3) . .
C32 C33 C34 120.9(3) . .
C32 C33 H33A 119.5 . .
C34 C33 H33A 119.5 . .
C35 C34 O1 125.4(3) . .
C35 C34 C33 120.6(3) . .
O1 C34 C33 113.7(3) . .
C34 C35 C36 118.2(3) . .
C34 C35 H35A 120.9 . .
C36 C35 H35A 120.9 . .
C31 C36 C35 123.1(3) . .
C31 C36 H36A 118.4 . .
C35 C36 H36A 118.4 . .
C42 C37 C38 116.8(3) . .
C42 C37 C45 115.0(3) . .
C38 C37 C45 128.3(3) . .
C39 C38 C37 118.5(3) . .
C39 C38 C46 111.9(3) . .
C37 C38 C46 129.4(3) . .
C40 C39 C38 122.9(3) . .
C40 C39 H39A 118.5 . .
C38 C39 H39A 118.5 . .
C39 C40 O1 115.2(3) . .
C39 C40 C41 120.2(3) . .
O1 C40 C41 124.1(3) . .
C40 C41 C42 117.4(3) . .
C40 C41 H41A 121.3 . .
C42 C41 H41A 121.3 . .
C41 C42 C37 123.8(3) . .
C41 C42 H42A 118.1 . .
C37 C42 H42A 118.1 . .
O3 C43 O2 118.4(3) . .
O3 C43 C31 121.3(3) . .
O2 C43 C31 120.2(3) . .
O5 C44 O4 120.6(3) . .
O5 C44 C32 119.3(3) . .
O4 C44 C32 120.0(3) . .
O6 C45 O7 123.8(4) . .
O6 C45 C37 117.4(3) . .
O7 C45 C37 118.8(4) . .
O9 C46 O8 121.3(4) . .
O9 C46 C38 119.0(4) . .
O8 C46 C38 119.7(4) . .
C52 C47 C48 117.4(3) . .
C52 C47 C59 114.6(3) . .
C48 C47 C59 128.0(3) . .
C49 C48 C47 119.4(3) . .
C49 C48 C60 113.4(3) . .
C47 C48 C60 127.2(3) . .
C48 C49 C50 121.1(3) . .
C48 C49 H49A 119.4 . .
C50 C49 H49A 119.4 . .
O10 C50 C51 128.7(3) . .
O10 C50 C49 111.6(3) . .
C51 C50 C49 119.7(3) . .
C50 C51 C52 119.2(3) . .
C50 C51 H51A 120.4 . .
C52 C51 H51A 120.4 . .
C51 C52 C47 123.0(4) . .
C51 C52 H52A 118.5 . .
C47 C52 H52A 118.5 . .
C58 C53 C54 117.4(3) . .
C58 C53 C61 114.9(3) . .
C54 C53 C61 127.6(3) . .
C55 C54 C53 118.5(3) . .
C55 C54 C62 114.3(3) . .
C53 C54 C62 127.3(3) . .
C56 C55 C54 123.3(3) . .
C56 C55 H55A 118.4 . .
C54 C55 H55A 118.4 . .
C55 C56 O10 112.9(3) . .
C55 C56 C57 119.3(3) . .
O10 C56 C57 127.7(3) . .
C58 C57 C56 117.6(4) . .
C58 C57 H57A 121.2 . .
C56 C57 H57A 121.2 . .
C57 C58 C53 123.2(4) . .
C57 C58 H58A 118.4 . .
C53 C58 H58A 118.4 . .
O12 C59 O11 119.9(3) . .
O12 C59 C47 119.6(3) . .
O11 C59 C47 120.5(3) . .
O13 C60 O14 120.7(3) . .
O13 C60 C48 120.0(3) . .
O14 C60 C48 119.1(3) . .
O16 C61 O15 123.4(4) . .
O16 C61 C53 116.8(3) . .
O15 C61 C53 119.8(4) . .
O18 C62 O17 121.9(4) . .
O18 C62 C54 118.5(4) . .
O17 C62 C54 119.5(3) . .
Co1 O1W H1WB 109.0 . .
Co1 O1W H1WA 109.3 . .
H1WB O1W H1WA 109.5 . .
C34 O1 C40 123.3(3) . .
Co2 O2W H2WA 109.3 . .
Co2 O2W H2WB 109.1 . .
H2WA O2W H2WB 109.5 . .
C43 O2 H2A 109.5 . .
C44 O4 Co1 89.7(2) . .
C44 O5 Co1 90.3(2) . .
C46 O8 H8A 109.5 . .
C50 O10 C56 128.2(3) . .
C59 O11 H11A 109.5 . .
C60 O13 Co2 89.6(2) . .
C60 O14 Co2 90.6(2) . .
C62 O17 H17A 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N2 2.077(3) .
Co1 N10 2.106(3) 2_756
Co1 O1W 2.118(2) .
Co1 N8 2.119(3) .
Co1 O5 2.213(2) .
Co1 O4 2.214(2) .
Co2 N4 2.089(3) 2_646
Co2 N6 2.105(3) .
Co2 N12 2.111(3) .
Co2 O2W 2.140(2) .
Co2 O14 2.195(2) .
Co2 O13 2.236(2) .
N1 C7 1.343(4) .
N1 C9 1.365(4) .
N1 C1 1.431(4) .
N2 C7 1.302(4) .
N2 C8 1.382(4) .
N3 C10 1.348(4) .
N3 C12 1.383(4) .
N3 C3 1.435(4) .
N4 C10 1.309(4) .
N4 C11 1.387(4) .
N4 Co2 2.089(3) 2_656
N5 C13 1.352(4) .
N5 C15 1.382(4) .
N5 C5 1.421(4) .
N6 C13 1.318(4) .
N6 C14 1.389(4) .
N7 C22 1.355(4) .
N7 C24 1.369(4) .
N7 C16 1.421(4) .
N8 C22 1.308(4) .
N8 C23 1.384(4) .
N9 C25 1.355(4) .
N9 C27 1.383(4) .
N9 C18 1.438(4) .
N10 C25 1.318(4) .
N10 C26 1.381(4) .
N10 Co1 2.106(3) 2_746
N11 C28 1.342(4) .
N11 C30 1.374(4) .
N11 C20 1.437(4) .
N12 C28 1.316(4) .
N12 C29 1.385(4) .
C1 C6 1.380(4) .
C1 C2 1.394(4) .
C2 C3 1.379(4) .
C2 H2B 0.9300 .
C3 C4 1.374(4) .
C4 C5 1.386(4) .
C4 H4A 0.9300 .
C5 C6 1.384(5) .
C6 H6A 0.9300 .
C7 H7A 0.9300 .
C8 C9 1.354(5) .
C8 H8B 0.9300 .
C9 H9A 0.9300 .
C10 H10A 0.9300 .
C11 C12 1.345(5) .
C11 H11B 0.9300 .
C12 H12A 0.9300 .
C13 H13A 0.9300 .
C14 C15 1.343(5) .
C14 H14A 0.9300 .
C15 H15A 0.9300 .
C16 C21 1.378(5) .
C16 C17 1.391(4) .
C17 C18 1.385(4) .
C17 H17B 0.9300 .
C18 C19 1.382(4) .
C19 C20 1.391(4) .
C19 H19A 0.9300 .
C20 C21 1.378(4) .
C21 H21A 0.9300 .
C22 H22A 0.9300 .
C23 C24 1.335(5) .
C23 H23A 0.9300 .
C24 H24A 0.9300 .
C25 H25A 0.9300 .
C26 C27 1.339(5) .
C26 H26A 0.9300 .
C27 H27A 0.9300 .
C28 H28A 0.9300 .
C29 C30 1.344(5) .
C29 H29A 0.9300 .
C30 H30A 0.9300 .
C31 C36 1.381(4) .
C31 C32 1.408(5) .
C31 C43 1.509(5) .
C32 C33 1.384(4) .
C32 C44 1.505(4) .
C33 C34 1.387(4) .
C33 H33A 0.9300 .
C34 C35 1.369(5) .
C34 O1 1.374(4) .
C35 C36 1.383(5) .
C35 H35A 0.9300 .
C36 H36A 0.9300 .
C37 C42 1.401(5) .
C37 C38 1.412(5) .
C37 C45 1.523(5) .
C38 C39 1.382(4) .
C38 C46 1.529(5) .
C39 C40 1.362(5) .
C39 H39A 0.9300 .
C40 O1 1.382(4) .
C40 C41 1.382(5) .
C41 C42 1.383(4) .
C41 H41A 0.9300 .
C42 H42A 0.9300 .
C43 O3 1.217(4) .
C43 O2 1.315(4) .
C44 O5 1.251(4) .
C44 O4 1.273(4) .
C45 O6 1.227(4) .
C45 O7 1.269(4) .
C46 O9 1.211(5) .
C46 O8 1.282(4) .
C47 C52 1.393(5) .
C47 C48 1.411(5) .
C47 C59 1.507(5) .
C48 C49 1.387(5) .
C48 C60 1.519(4) .
C49 C50 1.395(5) .
C49 H49A 0.9300 .
C50 O10 1.358(4) .
C50 C51 1.373(5) .
C51 C52 1.373(5) .
C51 H51A 0.9300 .
C52 H52A 0.9300 .
C53 C58 1.394(5) .
C53 C54 1.403(5) .
C53 C61 1.515(5) .
C54 C55 1.377(4) .
C54 C62 1.520(5) .
C55 C56 1.358(5) .
C55 H55A 0.9300 .
C56 O10 1.387(4) .
C56 C57 1.397(5) .
C57 C58 1.383(5) .
C57 H57A 0.9300 .
C58 H58A 0.9300 .
C59 O12 1.218(4) .
C59 O11 1.304(4) .
C60 O13 1.240(4) .
C60 O14 1.274(4) .
C61 O16 1.236(5) .
C61 O15 1.269(4) .
C62 O18 1.226(4) .
C62 O17 1.281(4) .
O1W H1WB 0.8499 .
O1W H1WA 0.8500 .
O2W H2WA 0.8501 .
O2W H2WB 0.8500 .
O2 H2A 0.8200 .
O8 H8A 0.8200 .
O11 H11A 0.8200 .
O17 H17A 0.8200 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1WB O12 0.85 2.10 2.780(3) 137.2 4_666
O2W H2WA O15 0.85 1.98 2.818(3) 169.8 4_566
